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Molecule
Hexafluoroacetylacetone
CAS: 1522-22-1 · C5H2F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1522-22-1
- Molecular Formula
- C5H2F6O2
- Molecular Mass
- 208.06 g/mol
Identifiers
CAS Registry Number
1522-22-1
SMILES
O=C(CC(=O)C(F)(F)F)C(F)(F)F
InChI Key
QAMFBRUWYYMMGJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
Names and Synonyms
- Hexafluoroacetylacetone Synonym
- 1,1,1,5,5,5-Hexafluoropenta-2,4-dione Synonym
- Hexafluoroacetylacetonate Synonym
- 2,4-Pentanedione, 1,1,1,5,5,5-hexafluoro- Synonym
- 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione Synonym
- Hexafluoroacetylacetone Synonym
- 1,1,1,5,5,5-Hexafluoroacetylacetone Synonym
- 1,3-Bis(trifluoromethyl)propane-1,3-dione Synonym
- Hexafluoro-2,4-pentanedione Synonym
- 1,1,1,5,5,5-Hexafluoro-2,4-pentandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.06 g/mol | CAS Common Chemistry |
| 208.05699999999996 g/mol | RDKit | |
| 208.057 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexafluoroacetylacetone | CAS Common Chemistry |
| Boiling Point | 70 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAMFBRUWYYMMGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexafluoroacetylacetone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6393 | RDKit |
| Molar Refractivity | 26.740999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 207.995898624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 208.06 g/mol. Edit any field — others recompute live.
